MMsINC Database Search


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MMsINC code: MMs00670101

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O

SMILES:

Brc1ccc(cc1)C(=O)N1CCN(CC1)c1cc(Cl)ccc1C

InChI:

InChI=1/C18H18BrClN2O/c1-13-2-7-16(20)12-17(13)21-8-10-22(11-9-21)18(23)14-3-5-15(19)6-4-14/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.588 kcal/mol

Physical Properties
Molecular Weight: 393.712 g/mol	logS: -5.28076	SlogP: 4.37332	Reactive groups: 0

Topological Properties
Globularity: 0.132935	Sterimol/B1: 1.99907	Sterimol/B2: 4.61868	Sterimol/B3: 4.75152
Sterimol/B4: 7.88491	Sterimol/L: 16.6646

Surface and Volume Properties
Accessible surface: 586.225	Positive charged surface: 284.697	Negative charged surface: 301.528	Volume: 330
Hydrophobic surface: 543.825	Hydrophilic surface: 42.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.